2-methyl-3-(propan-2-yl)-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase编号: 211318
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C(C#CCN1C(c2cnccc2)CCCC1)(C(C)C)(C(C)C)O
• Canonical SMILES: CC(C(C(C)C)(C#CCN1CCCCC1c1cccnc1)O)C
• InChI: InChI=1S/C20H30N2O/c1-16(2)20(23,17(3)4)11-8-14-22-13-6-5-10-19(22)18-9-7-12-21-15-18/h7,9,12,15-17,19,23H,5-6,10,13-14H2,1-4H3
• InChIKey: NFNMUULOOQMVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(propan-2-yl)-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
• IUPAC传统名: 3-isopropyl-2-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

登记号

• PubChem SID: 164267228
• PubChem CID: 4838085

理论计算性质

• Acid pKa: 12.861666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.180302
• LogD (pH = 7.4): 3.6582713
• Log P: 3.8629875
• 摩尔折射率: 96.1599 cm^3
• 极化性: 37.390717 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds